4-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane

C21H30O6S — CID 58991081

IUPAC4-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=CC[C@@H]1O[C@H](CC2COC(C)(C)O2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H30O6S/c1-5-9-18-17(14-28(22,23)16-10-7-6-8-11-16)20(24-4)19(26-18)12-15-13-25-21(2,3)27-15/h5-8,10-11,15,17-20H,1,9,12-14H2,2-4H3/t15?,17-,18-,19+,20+/m0/s1
InChIKeyINFBODYJQNRGGN-OJPXENHESA-N
MW410.53 g/mol
LogP2.98
Rot. Bonds8

About 4-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane

4-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 58991081) has the molecular formula C21H30O6S and a molecular weight of 410.53 g/mol. Its IUPAC name is 4-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID58991081
Molecular FormulaC21H30O6S
Molecular Weight410.53 g/mol
Exact Mass410.18
IUPAC Name4-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=CC[C@@H]1O[C@H](CC2COC(C)(C)O2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H30O6S/c1-5-9-18-17(14-28(22,23)16-10-7-6-8-11-16)20(24-4)19(26-18)12-15-13-25-21(2,3)27-15/h5-8,10-11,15,17-20H,1,9,12-14H2,2-4H3/t15?,17-,18-,19+,20+/m0/s1
InChIKeyINFBODYJQNRGGN-OJPXENHESA-N
XLogP2.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane (CID 58991081) is 4-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane is C=CC[C@@H]1O[C@H](CC2COC(C)(C)O2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is INFBODYJQNRGGN-OJPXENHESA-N. The full InChI is InChI=1S/C21H30O6S/c1-5-9-18-17(14-28(22,23)16-10-7-6-8-11-16)20(24-4)19(26-18)12-15-13-25-21(2,3)27-15/h5-8,10-11,15,17-20H,1,9,12-14H2,2-4H3/t15?,17-,18-,19+,20+/m0/s1.
What are the key properties of 4-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?
4-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 410.53 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 58991081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).